N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C18H23N5O2S — CID 78810543

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)CC(=O)NC2CC2)c1
InChIInChI=1S/C18H23N5O2S/c1-12-4-3-5-13(10-12)17-20-21-18(26)23(17)9-8-16(25)22(2)11-15(24)19-14-6-7-14/h3-5,10,14H,6-9,11H2,1-2H3,(H,19,24)(H,21,26)
InChIKeyHOFUCSUCBFYYLA-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.04
Rot. Bonds7

About N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 78810543) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID78810543
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)CC(=O)NC2CC2)c1
InChIInChI=1S/C18H23N5O2S/c1-12-4-3-5-13(10-12)17-20-21-18(26)23(17)9-8-16(25)22(2)11-15(24)19-14-6-7-14/h3-5,10,14H,6-9,11H2,1-2H3,(H,19,24)(H,21,26)
InChIKeyHOFUCSUCBFYYLA-UHFFFAOYSA-N
XLogP2.04
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 78810543) is N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)CC(=O)NC2CC2)c1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is HOFUCSUCBFYYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-12-4-3-5-13(10-12)17-20-21-18(26)23(17)9-8-16(25)22(2)11-15(24)19-14-6-7-14/h3-5,10,14H,6-9,11H2,1-2H3,(H,19,24)(H,21,26).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 373.48 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 78810543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).